(1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

C27H24ClFN3O2P — CID 177367065

IUPAC(1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESCCN1C(=O)c2cccc(Cl)c2[C@H]2C[C@@H]1c1nc3ccc(-c4ccc(P(C)(C)=O)c(F)c4)cc3n12
InChIInChI=1S/C27H24ClFN3O2P/c1-4-31-23-14-22(25-17(27(31)33)6-5-7-18(25)28)32-21-13-16(8-10-20(21)30-26(23)32)15-9-11-24(19(29)12-15)35(2,3)34/h5-13,22-23H,4,14H2,1-3H3/t22-,23-/m1/s1
InChIKeyMASRXRRUQDHSKO-DHIUTWEWSA-N
MW507.93 g/mol
LogP6.25
Rot. Bonds3

About (1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

(1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 177367065) has the molecular formula C27H24ClFN3O2P and a molecular weight of 507.93 g/mol. Its IUPAC name is (1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name(1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
PubChem CID177367065
Molecular FormulaC27H24ClFN3O2P
Molecular Weight507.93 g/mol
Exact Mass507.13
IUPAC Name(1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESCCN1C(=O)c2cccc(Cl)c2[C@H]2C[C@@H]1c1nc3ccc(-c4ccc(P(C)(C)=O)c(F)c4)cc3n12
InChIInChI=1S/C27H24ClFN3O2P/c1-4-31-23-14-22(25-17(27(31)33)6-5-7-18(25)28)32-21-13-16(8-10-20(21)30-26(23)32)15-9-11-24(19(29)12-15)35(2,3)34/h5-13,22-23H,4,14H2,1-3H3/t22-,23-/m1/s1
InChIKeyMASRXRRUQDHSKO-DHIUTWEWSA-N
XLogP6.25
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.93
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Related Compounds

(1R,11R)-5-(4-dimethylphosphoryl-3-fluorophenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 177367131
(1S,13S)-11-(difluoromethoxy)-17-(4-dimethylphosphoryl-3-fluorophenyl)-2,5,14,21-tetrazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene
CID 178024869
(1S,13S)-17-(4-dimethylphosphoryl-3-fluorophenyl)-11-prop-1-ynyl-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7,9,11,15(20),16,18,21-nonaene
CID 178024807
(1R,11R)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643539
5-(3-amino-4-dimethylphosphanylphenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 177367103
N'-[18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14(19),15,17-octaen-13-yl]methanimidamide
CID 178024809
(1R,11R)-18-(difluoromethoxy)-5-(4-dimethylphosphoryl-3,5-difluorophenyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643837
(1R,11R)-5-(2-chloro-6-dimethylphosphoryl-3-pyridinyl)-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643617
(1R)-18-chloro-5-(4-dimethylphosphanyl-3-fluorophenyl)-12,15-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 177367107
(1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643536
(1S,13S)-17-(4-dimethylphosphoryl-2-fluorophenyl)-11-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene
CID 178024797
18-bromo-5-(4-dimethylphosphanyl-2-fluorophenyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 177367133

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of (1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (CID 177367065) is (1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for (1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for (1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is CCN1C(=O)c2cccc(Cl)c2[C@H]2C[C@@H]1c1nc3ccc(-c4ccc(P(C)(C)=O)c(F)c4)cc3n12.
What is the InChIKey of (1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is MASRXRRUQDHSKO-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H24ClFN3O2P/c1-4-31-23-14-22(25-17(27(31)33)6-5-7-18(25)28)32-21-13-16(8-10-20(21)30-26(23)32)15-9-11-24(19(29)12-15)35(2,3)34/h5-13,22-23H,4,14H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of (1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
(1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 507.93 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-18-chloro-5-(4-dimethylphosphoryl-3-fluorophenyl)-12-ethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 177367065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).